[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C25H23N3O3 — CID 9265987

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1
InChIInChI=1S/C25H23N3O3/c1-30-21-10-8-20(9-11-21)27-13-15-28(16-14-27)25(29)19-7-12-23-22(17-19)24(31-26-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3
InChIKeyRPYTWGPKBMTYQC-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.47
Rot. Bonds4

About [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 9265987) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID9265987
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1
InChIInChI=1S/C25H23N3O3/c1-30-21-10-8-20(9-11-21)27-13-15-28(16-14-27)25(29)19-7-12-23-22(17-19)24(31-26-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3
InChIKeyRPYTWGPKBMTYQC-UHFFFAOYSA-N
XLogP4.47
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122341313
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90637498
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46319075

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 9265987) is [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is COc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is RPYTWGPKBMTYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-21-10-8-20(9-11-21)27-13-15-28(16-14-27)25(29)19-7-12-23-22(17-19)24(31-26-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 413.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 9265987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).